4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C25H25F4N5O4S — CID 21307243

About 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 21307243) has the molecular formula C25H25F4N5O4S and a molecular weight of 567.57 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 21307243
• Molecular Formula: C25H25F4N5O4S
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.16
• IUPAC Name: 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3ccccc3F)s2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24FN5O2S.C2HF3O2/c1-29-12-4-5-16(29)13-26-22(31)14-8-10-15(11-9-14)27-23-28-21(25)20(32-23)19(30)17-6-2-3-7-18(17)24;3-2(4,5)1(6)7/h2-3,6-11,16H,4-5,12-13,25H2,1H3,(H,26,31)(H,27,28);(H,6,7)/t16-;/m0./s1
• InChIKey: JTXSBYXPNWKGDA-NTISSMGPSA-N
• XLogP: 4.30
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 21307243) is 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3ccccc3F)s2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is JTXSBYXPNWKGDA-NTISSMGPSA-N. The full InChI is InChI=1S/C23H24FN5O2S.C2HF3O2/c1-29-12-4-5-16(29)13-26-22(31)14-8-10-15(11-9-14)27-23-28-21(25)20(32-23)19(30)17-6-2-3-7-18(17)24;3-2(4,5)1(6)7/h2-3,6-11,16H,4-5,12-13,25H2,1H3,(H,26,31)(H,27,28);(H,6,7)/t16-;/m0./s1.

What are the key properties of 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21307243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).